ume - Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex Organic Matter

Provides tools for assigning molecular formulas from exact masses obtained by ultrahigh-resolution mass spectrometry. The methodology follows the workflow described in Leefmann et al. (2019) <doi:10.1002/rcm.8315>. The package supports the inspection, filtering and visualization of molecular formula data and includes utilities for calculating common molecular parameters (e.g., double bond equivalents, DBE). A graphical user interface is available via the 'shiny'-based 'ume' application.